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|
*******************************************************************************
** **
** MOPAC v22.0.6 **
** **
*******************************************************************************
** Digital Object Identifier (DOI): 10.5281/zenodo.6511958 **
** Visit the DOI location for information on how to cite this program. **
*******************************************************************************
PM7 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Thu Apr 13 11:25:40 2023 *
* START_RES - STARTING RESIDUE NUMBERS DEFINED
* Keyword: START_RES=(1A 1B 1)
* CHAINS - PDB CHAIN LETTERS EXPLICITLY DEFINED
* Keyword: CHAINS=(AB)
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED
* HEADER - DATA SET IS IN PROTEIN DATA BANK FORMAT
*******************************************************************************
ADD-H PDBOUT CHAINS=(AB) START_RES=(1A 1B 1)
From PDB file: 'Test_Hetero_group'
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C(HETATM 1 CA MPR A 1) 19.39200000 * 5.71400000 * 9.14700000 *
2 C(HETATM 2 C MPR A 1) 18.13100000 * 5.09100000 * 8.58700000 *
3 O(HETATM 3 O MPR A 1) 17.48800000 * 4.19100000 * 9.06000000 *
4 C(HETATM 4 CB MPR A 1) 20.53000000 * 4.82100000 * 9.16900000 *
5 S(HETATM 5 SG MPR A 1) 22.10300000 * 5.59300000 * 8.46000000 *
6 H(HETATM 7 1HA MPR A 1) 19.19100000 * 6.03400000 * 10.15900000 *
7 H(HETATM 8 2HA MPR A 1) 19.64400000 * 6.57200000 * 8.54100000 *
8 H(HETATM 9 1HB MPR A 1) 21.31300000 * 5.36400000 * 9.67700000 *
9 H(HETATM 10 2HB MPR A 1) 20.22500000 * 3.98000000 * 9.77500000 *
10 N(ATOM 12 N TYR A 2) 17.72700000 * 5.79500000 * 7.44700000 *
11 C(ATOM 13 CA TYR A 2) 16.45500000 * 5.56900000 * 6.78100000 *
12 C(ATOM 14 C TYR A 2) 16.76900000 * 5.45000000 * 5.29700000 *
13 O(ATOM 15 O TYR A 2) 17.83700000 * 5.72300000 * 4.79000000 *
14 C(ATOM 16 CB TYR A 2) 15.49600000 * 6.75200000 * 6.97500000 *
15 C(ATOM 17 CG TYR A 2) 15.33300000 * 7.20800000 * 8.40200000 *
16 C(ATOM 18 CD1 TYR A 2) 16.18900000 * 8.13500000 * 8.98100000 *
17 C(ATOM 19 CD2 TYR A 2) 14.30800000 * 6.70300000 * 9.19100000 *
18 C(ATOM 20 CE1 TYR A 2) 16.02100000 * 8.57900000 * 10.28600000 *
19 C(ATOM 21 CE2 TYR A 2) 14.10700000 * 7.17800000 * 10.47900000 *
20 C(ATOM 22 CZ TYR A 2) 14.95200000 * 8.12500000 * 11.06000000 *
21 O(ATOM 23 OH TYR A 2) 14.71000000 * 8.55100000 * 12.29900000 *
22 H(ATOM 24 H TYR A 2) 18.39300000 * 6.54400000 * 7.04300000 *
23 H(ATOM 25 HA TYR A 2) 15.97900000 * 4.68800000 * 7.18600000 *
24 H(ATOM 26 1HB TYR A 2) 15.86800000 * 7.58500000 * 6.39700000 *
25 H(ATOM 27 2HB TYR A 2) 14.52500000 * 6.46100000 * 6.60300000 *
26 H(ATOM 28 HD1 TYR A 2) 17.01200000 * 8.52300000 * 8.39900000 *
27 H(ATOM 29 HD2 TYR A 2) 13.66100000 * 5.93200000 * 8.79900000 *
28 H(ATOM 30 HE1 TYR A 2) 16.72400000 * 9.28300000 * 10.70600000 *
29 H(ATOM 31 HE2 TYR A 2) 13.27000000 * 6.80400000 * 11.05000000 *
30 N(ATOM 33 N ILE A 3) 15.69200000 * 4.94600000 * 4.55100000 *
31 C(ATOM 34 CA ILE A 3) 15.78700000 * 4.85500000 * 3.10300000 *
32 C(ATOM 35 C ILE A 3) 16.16100000 * 6.20400000 * 2.51800000 *
33 O(ATOM 36 O ILE A 3) 15.40600000 * 7.17500000 * 2.59400000 *
34 C(ATOM 37 CB ILE A 3) 14.45500000 * 4.31500000 * 2.54100000 *
35 C(ATOM 38 CG1 ILE A 3) 14.24500000 * 2.87600000 * 2.93200000 *
36 C(ATOM 39 CG2 ILE A 3) 14.34600000 * 4.55100000 * 0.99900000 *
37 C(ATOM 40 CD1 ILE A 3) 15.04200000 * 1.94500000 * 2.05400000 *
38 H(ATOM 41 H ILE A 3) 14.79100000 * 4.62600000 * 5.05400000 *
39 H(ATOM 42 HA ILE A 3) 16.56800000 * 4.16500000 * 2.82000000 *
40 H(ATOM 43 1HB ILE A 3) 13.64800000 * 4.87700000 * 2.98800000 *
41 H(ATOM 44 1HG1 ILE A 3) 14.55500000 * 2.74300000 * 3.95800000 *
42 H(ATOM 45 2HG1 ILE A 3) 13.19600000 * 2.63600000 * 2.83800000 *
43 H(ATOM 46 1HG2 ILE A 3) 14.50500000 * 5.59700000 * 0.78200000 *
44 H(ATOM 47 2HG2 ILE A 3) 15.09300000 * 3.96100000 * 0.49000000 *
45 H(ATOM 48 3HG2 ILE A 3) 13.36300000 * 4.25900000 * 0.65800000 *
46 H(ATOM 49 1HD1 ILE A 3) 16.09300000 * 2.17400000 * 2.14600000 *
47 H(ATOM 50 2HD1 ILE A 3) 14.86800000 * 0.92400000 * 2.36200000 *
48 H(ATOM 51 3HD1 ILE A 3) 14.73500000 * 2.06800000 * 1.02600000 *
49 N(ATOM 52 N GLN A 4) 17.34600000 * 6.20600000 * 1.79900000 *
50 C(ATOM 53 CA GLN A 4) 17.86300000 * 7.43700000 * 1.12400000 *
51 C(ATOM 54 C GLN A 4) 18.08600000 * 8.62000000 * 2.04200000 *
52 O(ATOM 55 O GLN A 4) 18.18000000 * 9.78000000 * 1.69400000 *
53 C(ATOM 56 CB GLN A 4) 17.02800000 * 7.80800000 * -0.09200000 *
54 C(ATOM 57 CG GLN A 4) 17.11900000 * 6.78100000 * -1.19600000 *
55 C(ATOM 58 CD GLN A 4) 18.50400000 * 6.47000000 * -1.63400000 *
56 O(ATOM 59 OE1 GLN A 4) 19.33600000 * 7.45200000 * -1.89200000 *
57 N(ATOM 60 NE2 GLN A 4) 18.94500000 * 5.22600000 * -1.64800000 *
58 H(ATOM 61 H GLN A 4) 17.91400000 * 5.29000000 * 1.72300000 *
59 H(ATOM 62 HA GLN A 4) 18.85100000 * 7.16800000 * 0.78200000 *
60 H(ATOM 63 1HB GLN A 4) 15.99600000 * 7.89800000 * 0.21200000 *
61 H(ATOM 64 2HB GLN A 4) 17.37600000 * 8.75700000 * -0.47300000 *
62 H(ATOM 65 1HG GLN A 4) 16.66300000 * 5.86700000 * -0.84500000 *
63 H(ATOM 66 2HG GLN A 4) 16.57100000 * 7.15300000 * -2.04900000 *
64 H(ATOM 67 1HE2 GLN A 4) 18.33600000 * 4.38700000 * -1.54400000 *
65 H(ATOM 68 2HE2 GLN A 4) 19.92200000 * 4.94400000 * -1.85000000 *
66 N(ATOM 69 N ASN A 5) 18.29700000 * 8.28300000 * 3.39200000 *
67 C(ATOM 70 CA ASN A 5) 18.72600000 * 9.27000000 * 4.36400000 *
68 C(ATOM 71 C ASN A 5) 19.53500000 * 8.60500000 * 5.44000000 *
69 O(ATOM 72 O ASN A 5) 19.11700000 * 8.25900000 * 6.52300000 *
70 C(ATOM 73 CB ASN A 5) 17.50400000 * 9.94100000 * 4.95100000 *
71 C(ATOM 74 CG ASN A 5) 17.76900000 * 10.81400000 * 6.18500000 *
72 O(ATOM 75 OD1 ASN A 5) 18.96300000 * 11.32600000 * 6.32200000 *
73 N(ATOM 76 ND2 ASN A 5) 16.84200000 * 11.03000000 * 7.11200000 *
74 H(ATOM 77 H ASN A 5) 18.13600000 * 7.26400000 * 3.71200000 *
75 H(ATOM 78 HA ASN A 5) 19.34600000 * 10.01600000 * 3.88700000 *
76 H(ATOM 79 1HB ASN A 5) 17.06600000 * 10.56700000 * 4.18700000 *
77 H(ATOM 80 2HB ASN A 5) 16.80100000 * 9.17100000 * 5.23100000 *
78 H(ATOM 81 1HD2 ASN A 5) 17.16200000 * 11.71600000 * 7.82300000 *
79 H(ATOM 82 2HD2 ASN A 5) 15.81000000 * 10.85500000 * 7.23700000 *
80 N(ATOM 83 N CYS A 6) 20.78300000 * 8.28600000 * 4.97400000 *
81 C(ATOM 84 CA CYS A 6) 21.69900000 * 7.57100000 * 5.84800000 *
82 C(ATOM 85 C CYS A 6) 23.06100000 * 8.12100000 * 5.49900000 *
83 O(ATOM 86 O CYS A 6) 23.78100000 * 7.72000000 * 4.63000000 *
84 C(ATOM 87 CB CYS A 6) 21.67000000 * 6.08200000 * 5.54500000 *
85 S(ATOM 88 SG CYS A 6) 22.77900000 * 5.14900000 * 6.68200000 *
86 H(ATOM 89 H CYS A 6) 21.08100000 * 8.56100000 * 3.97300000 *
87 H(ATOM 90 HA CYS A 6) 21.44300000 * 7.69600000 * 6.89000000 *
88 H(ATOM 91 1HB CYS A 6) 20.66000000 * 5.71900000 * 5.66100000 *
89 H(ATOM 92 2HB CYS A 6) 21.99500000 * 5.92400000 * 4.52700000 *
90 N(ATOM 94 N PRO A 7) 23.53700000 * 9.12900000 * 6.37200000 *
91 C(ATOM 95 CA PRO A 7) 24.82500000 * 9.78100000 * 6.05200000 *
92 C(ATOM 96 C PRO A 7) 26.00600000 * 8.92200000 * 6.42600000 *
93 O(ATOM 97 O PRO A 7) 27.14000000 * 9.22400000 * 6.11600000 *
94 C(ATOM 98 CB PRO A 7) 24.78600000 * 11.05500000 * 6.84600000 *
95 C(ATOM 99 CG PRO A 7) 23.82000000 * 10.72400000 * 7.92900000 *
96 C(ATOM 100 CD PRO A 7) 22.73300000 * 9.83200000 * 7.39800000 *
97 H(ATOM 101 HA PRO A 7) 24.94600000 * 9.95500000 * 4.99300000 *
98 H(ATOM 102 1HB PRO A 7) 25.75900000 * 11.29500000 * 7.24900000 *
99 H(ATOM 103 2HB PRO A 7) 24.43200000 * 11.88000000 * 6.24500000 *
100 H(ATOM 104 1HG PRO A 7) 24.34000000 * 10.21600000 * 8.72800000 *
101 H(ATOM 105 2HG PRO A 7) 23.38100000 * 11.63500000 * 8.30800000 *
102 H(ATOM 106 1HD PRO A 7) 22.34900000 * 9.15900000 * 8.15100000 *
103 H(ATOM 107 2HD PRO A 7) 21.91600000 * 10.39200000 * 6.96700000 *
104 N(ATOM 108 N LEU A 8) 25.75900000 * 7.74500000 * 7.15300000 *
105 C(ATOM 109 CA LEU A 8) 26.83200000 * 6.87500000 * 7.52600000 *
106 C(ATOM 110 C LEU A 8) 27.41000000 * 6.09600000 * 6.38300000 *
107 O(ATOM 111 O LEU A 8) 28.59500000 * 5.80200000 * 6.30300000 *
108 C(ATOM 112 CB LEU A 8) 26.37700000 * 5.93400000 * 8.61000000 *
109 C(ATOM 113 CG LEU A 8) 25.88900000 * 6.62200000 * 9.88700000 *
110 C(ATOM 114 CD1 LEU A 8) 25.31500000 * 5.58200000 * 10.83800000 *
111 C(ATOM 115 CD2 LEU A 8) 26.99900000 * 7.40600000 * 10.55200000 *
112 H(ATOM 116 H LEU A 8) 24.74700000 * 7.49500000 * 7.43400000 *
113 H(ATOM 117 HA LEU A 8) 27.62500000 * 7.51300000 * 7.88600000 *
114 H(ATOM 118 1HB LEU A 8) 25.56700000 * 5.33600000 * 8.21900000 *
115 H(ATOM 119 2HB LEU A 8) 27.20600000 * 5.29300000 * 8.86900000 *
116 H(ATOM 120 HG LEU A 8) 25.11400000 * 7.32700000 * 9.62400000 *
117 H(ATOM 121 1HD1 LEU A 8) 26.07900000 * 4.86200000 * 11.08700000 *
118 H(ATOM 122 2HD1 LEU A 8) 24.97100000 * 6.06900000 * 11.73800000 *
119 H(ATOM 123 3HD1 LEU A 8) 24.48600000 * 5.07800000 * 10.36200000 *
120 H(ATOM 124 1HD2 LEU A 8) 27.71800000 * 7.64400000 * 9.83800000 *
121 H(ATOM 125 2HD2 LEU A 8) 27.14300000 * 7.59300000 * 11.56800000 *
122 H(ATOM 126 3HD2 LEU A 8) 27.82500000 * 6.88000000 * 10.93300000 *
123 N(ATOM 127 N GLY A 9) 26.50400000 * 5.58900000 * 5.45800000 *
124 C(ATOM 128 CA GLY A 9) 27.02500000 * 4.76000000 * 4.39200000 *
125 C(ATOM 129 C GLY A 9) 25.79400000 * 4.18800000 * 3.73700000 *
126 O(ATOM 130 O GLY A 9) 24.61600000 * 4.36000000 * 4.02500000 *
127 H(ATOM 131 H GLY A 9) 25.44900000 * 5.80600000 * 5.53300000 *
128 H(ATOM 132 1HA GLY A 9) 27.59300000 * 5.35100000 * 3.69000000 *
129 H(ATOM 133 2HA GLY A 9) 27.64900000 * 3.97300000 * 4.78900000 *
130 N(HETATM 134 N NH2 A 10) 26.12800000 * 3.29900000 * 2.68600000 *
131 H(HETATM 135 1H NH2 A 10) 25.32800000 * 2.98300000 * 2.09800000 *
132 H(HETATM 136 2H NH2 A 10) 27.02400000 * 2.95200000 * 2.28500000 *
133 C(HETATM 138 CA MPR B 1) 16.52000000 * 6.08700000 * 13.49200000 *
134 C(HETATM 139 C MPR B 1) 17.78900000 * 5.49300000 * 14.05100000 *
135 O(HETATM 140 O MPR B 1) 18.32300000 * 4.48800000 * 13.69500000 *
136 C(HETATM 141 CB MPR B 1) 15.44900000 * 5.04500000 * 13.08000000 *
137 S(HETATM 142 SG MPR B 1) 14.99700000 * 3.94200000 * 14.55000000 *
138 H(HETATM 144 1HA MPR B 1) 16.09000000 * 6.73300000 * 14.24400000 *
139 H(HETATM 145 2HA MPR B 1) 16.77600000 * 6.67000000 * 12.62000000 *
140 H(HETATM 146 1HB MPR B 1) 15.29500000 * 5.03500000 * 12.01100000 *
141 H(HETATM 147 2HB MPR B 1) 15.71000000 * 4.05300000 * 13.41600000 *
142 N(ATOM 149 N TYR B 2) 18.20800000 * 6.24700000 * 15.16700000 *
143 C(ATOM 150 CA TYR B 2) 19.52300000 * 5.98500000 * 15.80700000 *
144 C(ATOM 151 C TYR B 2) 19.24000000 * 5.76100000 * 17.27900000 *
145 O(ATOM 152 O TYR B 2) 18.17000000 * 6.06900000 * 17.81800000 *
146 C(ATOM 153 CB TYR B 2) 20.43400000 * 7.17600000 * 15.58600000 *
147 C(ATOM 154 CG TYR B 2) 20.59400000 * 7.52800000 * 14.13800000 *
148 C(ATOM 155 CD1 TYR B 2) 19.86400000 * 8.54200000 * 13.54000000 *
149 C(ATOM 156 CD2 TYR B 2) 21.53700000 * 6.84000000 * 13.40500000 *
150 C(ATOM 157 CE1 TYR B 2) 19.96400000 * 8.84400000 * 12.17900000 *
151 C(ATOM 158 CE2 TYR B 2) 21.71400000 * 7.18700000 * 12.07100000 *
152 C(ATOM 159 CZ TYR B 2) 20.96100000 * 8.18100000 * 11.45900000 *
153 O(ATOM 160 OH TYR B 2) 21.12800000 * 8.49800000 * 10.13500000 *
154 H(ATOM 161 H TYR B 2) 17.84500000 * 7.08900000 * 15.73800000 *
155 H(ATOM 162 HA TYR B 2) 20.02100000 * 5.12200000 * 15.39000000 *
156 H(ATOM 163 1HB TYR B 2) 20.01800000 * 8.02800000 * 16.10300000 *
157 H(ATOM 164 2HB TYR B 2) 21.40700000 * 6.94600000 * 15.99400000 *
158 H(ATOM 165 HD1 TYR B 2) 19.18900000 * 9.12300000 * 14.15100000 *
159 H(ATOM 166 HD2 TYR B 2) 22.12300000 * 6.05200000 * 13.85600000 *
160 H(ATOM 167 HE1 TYR B 2) 19.30200000 * 9.55500000 * 11.70700000 *
161 H(ATOM 168 HE2 TYR B 2) 22.46200000 * 6.66700000 * 11.49100000 *
162 N(ATOM 170 N ILE B 3) 20.25900000 * 5.18000000 * 18.00100000 *
163 C(ATOM 171 CA ILE B 3) 20.05100000 * 4.87500000 * 19.40500000 *
164 C(ATOM 172 C ILE B 3) 19.87100000 * 6.15100000 * 20.20200000 *
165 O(ATOM 173 O ILE B 3) 20.67700000 * 7.08200000 * 20.21500000 *
166 C(ATOM 174 CB ILE B 3) 21.14100000 * 3.89200000 * 19.84400000 *
167 C(ATOM 175 CG1 ILE B 3) 20.74800000 * 3.38500000 * 21.23900000 *
168 C(ATOM 176 CG2 ILE B 3) 22.49200000 * 4.55000000 * 19.86200000 *
169 C(ATOM 177 CD1 ILE B 3) 21.51900000 * 2.09800000 * 21.58900000 *
170 H(ATOM 178 H ILE B 3) 21.20200000 * 4.95400000 * 17.52700000 *
171 H(ATOM 179 HA ILE B 3) 19.12400000 * 4.35700000 * 19.59900000 *
172 H(ATOM 180 1HB ILE B 3) 21.21500000 * 3.06900000 * 19.14700000 *
173 H(ATOM 181 1HG1 ILE B 3) 20.97800000 * 4.14600000 * 21.97000000 *
174 H(ATOM 182 2HG1 ILE B 3) 19.68800000 * 3.17800000 * 21.25600000 *
175 H(ATOM 183 1HG2 ILE B 3) 22.73100000 * 4.90900000 * 18.87200000 *
176 H(ATOM 184 2HG2 ILE B 3) 22.47800000 * 5.38000000 * 20.55300000 *
177 H(ATOM 185 3HG2 ILE B 3) 23.23600000 * 3.83300000 * 20.17500000 *
178 H(ATOM 186 1HD1 ILE B 3) 22.58000000 * 2.29900000 * 21.57700000 *
179 H(ATOM 187 2HD1 ILE B 3) 21.22800000 * 1.76000000 * 22.57200000 *
180 H(ATOM 188 3HD1 ILE B 3) 21.28900000 * 1.33200000 * 20.86300000 *
181 N(ATOM 189 N GLN B 4) 18.67600000 * 6.18900000 * 20.96100000 *
182 C(ATOM 190 CA GLN B 4) 18.19900000 * 7.36800000 * 21.71700000 *
183 C(ATOM 191 C GLN B 4) 18.04400000 * 8.60100000 * 20.84100000 *
184 O(ATOM 192 O GLN B 4) 18.01100000 * 9.72900000 * 21.28700000 *
185 C(ATOM 193 CB GLN B 4) 19.02000000 * 7.60000000 * 22.97700000 *
186 C(ATOM 194 CG GLN B 4) 18.88800000 * 6.45200000 * 23.96900000 *
187 C(ATOM 195 CD GLN B 4) 17.44500000 * 6.10700000 * 24.25600000 *
188 O(ATOM 196 OE1 GLN B 4) 16.64500000 * 7.12100000 * 24.51600000 *
189 N(ATOM 197 NE2 GLN B 4) 17.09900000 * 4.82600000 * 24.25800000 *
190 H(ATOM 198 H GLN B 4) 18.07100000 * 5.29500000 * 20.99100000 *
191 H(ATOM 199 HA GLN B 4) 17.19800000 * 7.14800000 * 22.05800000 *
192 H(ATOM 200 1HB GLN B 4) 20.05900000 * 7.70300000 * 22.70100000 *
193 H(ATOM 201 2HB GLN B 4) 18.68100000 * 8.50900000 * 23.45000000 *
194 H(ATOM 202 1HG GLN B 4) 19.37900000 * 5.58200000 * 23.56000000 *
195 H(ATOM 203 2HG GLN B 4) 19.36800000 * 6.73600000 * 24.89400000 *
196 H(ATOM 204 1HE2 GLN B 4) 16.12200000 * 4.47700000 * 24.32400000 *
197 H(ATOM 205 2HE2 GLN B 4) 17.75800000 * 4.04800000 * 24.04100000 *
198 N(ATOM 206 N ASN B 5) 17.74500000 * 8.33700000 * 19.47900000 *
199 C(ATOM 207 CA ASN B 5) 17.25100000 * 9.38400000 * 18.63200000 *
200 C(ATOM 208 C ASN B 5) 16.53300000 * 8.69500000 * 17.48400000 *
201 O(ATOM 209 O ASN B 5) 16.86300000 * 8.79300000 * 16.28700000 *
202 C(ATOM 210 CB ASN B 5) 18.41800000 * 10.24900000 * 18.11000000 *
203 C(ATOM 211 CG ASN B 5) 17.84700000 * 11.36600000 * 17.22000000 *
204 O(ATOM 212 OD1 ASN B 5) 16.75800000 * 12.01100000 * 17.62800000 *
205 N(ATOM 213 ND2 ASN B 5) 18.51300000 * 11.70700000 * 16.12100000 *
206 H(ATOM 214 H ASN B 5) 17.89000000 * 7.34500000 * 19.07900000 *
207 H(ATOM 215 HA ASN B 5) 16.58500000 * 10.04400000 * 19.16700000 *
208 H(ATOM 216 1HB ASN B 5) 18.94800000 * 10.68500000 * 18.94400000 *
209 H(ATOM 217 2HB ASN B 5) 19.09500000 * 9.63600000 * 17.53400000 *
210 H(ATOM 218 1HD2 ASN B 5) 19.36500000 * 11.13700000 * 15.90200000 *
211 H(ATOM 219 2HD2 ASN B 5) 18.32900000 * 12.31600000 * 15.28800000 *
212 N(ATOM 220 N CYS B 6) 15.39600000 * 7.98500000 * 17.87300000 *
213 C(ATOM 221 CA CYS B 6) 14.57300000 * 7.31500000 * 16.86500000 *
214 C(ATOM 222 C CYS B 6) 13.18100000 * 7.78600000 * 17.10900000 *
215 O(ATOM 223 O CYS B 6) 12.43200000 * 7.32200000 * 17.96100000 *
216 C(ATOM 224 CB CYS B 6) 14.65100000 * 5.79100000 * 17.04700000 *
217 S(ATOM 225 SG CYS B 6) 13.64500000 * 4.95600000 * 15.76900000 *
218 H(ATOM 226 H CYS B 6) 15.12300000 * 7.93100000 * 18.91600000 *
219 H(ATOM 227 HA CYS B 6) 14.90500000 * 7.54100000 * 15.86200000 *
220 H(ATOM 228 1HB CYS B 6) 15.68000000 * 5.47300000 * 16.95700000 *
221 H(ATOM 229 2HB CYS B 6) 14.27700000 * 5.52800000 * 18.02500000 *
222 N(ATOM 231 N PRO B 7) 12.70600000 * 8.84100000 * 16.31400000 *
223 C(ATOM 232 CA PRO B 7) 11.40100000 * 9.43400000 * 16.62400000 *
224 C(ATOM 233 C PRO B 7) 10.25400000 * 8.56100000 * 16.26400000 *
225 O(ATOM 234 O PRO B 7) 9.10300000 * 8.86100000 * 16.58700000 *
226 C(ATOM 235 CB PRO B 7) 11.43800000 * 10.74500000 * 15.82300000 *
227 C(ATOM 236 CG PRO B 7) 12.35400000 * 10.41000000 * 14.64900000 *
228 C(ATOM 237 CD PRO B 7) 13.44600000 * 9.58300000 * 15.29600000 *
229 H(ATOM 238 HA PRO B 7) 11.24800000 * 9.58400000 * 17.68200000 *
230 H(ATOM 239 1HB PRO B 7) 10.45000000 * 11.01600000 * 15.47800000 *
231 H(ATOM 240 2HB PRO B 7) 11.84600000 * 11.55000000 * 16.41500000 *
232 H(ATOM 241 1HG PRO B 7) 11.82900000 * 9.83900000 * 13.89700000 *
233 H(ATOM 242 2HG PRO B 7) 12.75800000 * 11.30700000 * 14.20300000 *
234 H(ATOM 243 1HD PRO B 7) 13.90800000 * 8.91600000 * 14.58300000 *
235 H(ATOM 244 2HD PRO B 7) 14.20300000 * 10.21200000 * 15.74200000 *
236 N(ATOM 245 N LEU B 8) 10.52200000 * 7.44800000 * 15.47200000 *
237 C(ATOM 246 CA LEU B 8) 9.41900000 * 6.56100000 * 15.05800000 *
238 C(ATOM 247 C LEU B 8) 8.94000000 * 5.62500000 * 16.12900000 *
239 O(ATOM 248 O LEU B 8) 7.82900000 * 5.19300000 * 16.13800000 *
240 C(ATOM 249 CB LEU B 8) 9.90000000 * 5.78200000 * 13.83700000 *
241 C(ATOM 250 CG LEU B 8) 10.13200000 * 6.64300000 * 12.60200000 *
242 C(ATOM 251 CD1 LEU B 8) 10.72500000 * 5.74800000 * 11.52400000 *
243 C(ATOM 252 CD2 LEU B 8) 8.86100000 * 7.33300000 * 12.09900000 *
244 H(ATOM 253 H LEU B 8) 11.53400000 * 7.23500000 * 15.16100000 *
245 H(ATOM 254 HA LEU B 8) 8.56000000 * 7.17600000 * 14.83500000 *
246 H(ATOM 255 1HB LEU B 8) 10.82900000 * 5.29400000 * 14.09000000 *
247 H(ATOM 256 2HB LEU B 8) 9.15600000 * 5.03700000 * 13.59600000 *
248 H(ATOM 257 HG LEU B 8) 10.80800000 * 7.44500000 * 12.86000000 *
249 H(ATOM 258 1HD1 LEU B 8) 10.03500000 * 4.94800000 * 11.30200000 *
250 H(ATOM 259 2HD1 LEU B 8) 10.90300000 * 6.32900000 * 10.63200000 *
251 H(ATOM 260 3HD1 LEU B 8) 11.65800000 * 5.33300000 * 11.87500000 *
252 H(ATOM 261 1HD2 LEU B 8) 8.46000000 * 7.96200000 * 12.88000000 *
253 H(ATOM 262 2HD2 LEU B 8) 9.09800000 * 7.93800000 * 11.23600000 *
254 H(ATOM 263 3HD2 LEU B 8) 8.13000000 * 6.58700000 * 11.82600000 *
255 N(ATOM 264 N GLY B 9) 9.84800000 * 5.14200000 * 17.05200000 *
256 C(ATOM 265 CA GLY B 9) 9.40500000 * 4.12900000 * 17.97700000 *
257 C(ATOM 266 C GLY B 9) 10.53900000 * 3.84800000 * 18.92900000 *
258 O(ATOM 267 O GLY B 9) 11.71500000 * 4.06300000 * 18.69500000 *
259 H(ATOM 268 H GLY B 9) 10.86200000 * 5.51400000 * 17.08000000 *
260 H(ATOM 269 1HA GLY B 9) 8.54400000 * 4.48200000 * 18.52500000 *
261 H(ATOM 270 2HA GLY B 9) 9.14500000 * 3.22900000 * 17.44000000 *
262 N(HETATM 271 N NH2 B 10) 10.10300000 * 3.09200000 * 20.00700000 *
263 H(HETATM 272 1H NH2 B 10) 9.10500000 * 2.95100000 * 20.22500000 *
264 H(HETATM 273 2H NH2 B 10) 10.69200000 * 2.24600000 * 20.30500000 *
265 O(HETATM 275 O HOH C 1) 16.74400000 * 4.05800000 * 20.32600000 *
266 O(HETATM 276 O HOH C 2) 14.03500000 * 2.40800000 * 18.23100000 *
267 O(HETATM 277 O HOH C 3) 12.38400000 * 2.60500000 * 21.89800000 *
268 O(HETATM 278 O HOH C 4) 17.93800000 * 2.87400000 * 11.49300000 *
269 O(HETATM 279 O HOH C 5) 16.53000000 * 1.11800000 * 13.39200000 *
270 O(HETATM 280 O HOH C 6) 14.10800000 * 1.04700000 * 20.52800000 *
271 O(HETATM 281 O HOH C 7) 15.74000000 * 2.25100000 * 22.34100000 *
272 O(HETATM 282 O HOH C 8) 23.66600000 * 2.27500000 * 1.19100000 *
273 O(HETATM 283 O HOH C 9) 21.49100000 * 0.59600000 * 2.28500000 *
274 O(HETATM 284 O HOH C 10) 19.52800000 * 1.36100000 * 9.15300000 *
275 O(HETATM 285 O HOH C 11) 19.02300000 * 3.84700000 * 1.88700000 *
276 O(HETATM 286 O HOH C 12) 19.96900000 * 3.53500000 * 4.39400000 *
277 O(HETATM 287 O HOH C 13) 22.47500000 * 2.48500000 * 4.18000000 *
General Reference for PM7:
"Optimization of Parameters for Semiempirical Methods VI: More Modifications to the
NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013)
https://link.springer.com/article/10.1007/s00894-012-1667-x
Empirical Formula: C86 H128 N22 O37 S4 = 277 atoms
GEOMETRY OF SYSTEM SUPPLIED
*HEADER HORMONE 05-JUN-87 1XY1 1XY1 3
*COMPND 1 BETA-MERCAPTOPROPIONATE-OXYTOCIN (WET FORM) 1XY1 4
*SOURCE SYNTHETIC 1XY1 5
*AUTHOR J.HUSAIN,T.L.BLUNDELL,S.P.WOOD,I.J.TICKLE,S.COOPER, 1XY1 6
*AUTHOR 2 J.E.PITTS 1XY1 7
*REVDAT 3 15-OCT-90 1XY1B 3 REMARK HET HETATM ANISOU 1XY1B 1
*REVDAT 2 09-OCT-88 1XY1A 1 REMARK 1XY1A 1
*REVDAT 1 16-APR-88 1XY1 0 1XY1 8
*JRNL AUTH S.P.WOOD,I.J.TICKLE,A.M.TREHARNE,J.E.PITTS, 1XY1 9
*JRNL AUTH 2 Y.MASCARENHAS,J.Y.LI,J.HUSAIN,S.COOPER, 1XY1 10
*JRNL AUTH 3 T.L.BLUNDELL,V.J.HRUBY,A.BUKU,A.J.FISCHMAN, 1XY1 11
*JRNL AUTH 4 H.R.WYSSBROD 1XY1 12
*JRNL TITL CRYSTAL STRUCTURE ANALYSIS OF DEAMINO-*OXYTOCIN. 1XY1 13
*JRNL TITL 2 CONFORMATIONAL FLEXIBILITY AND RECEPTOR BINDING 1XY1 14
*JRNL REF SCIENCE V. 232 633 1986 1XY1 15
*JRNL REFN ASTM SCIEAS US ISSN 0036-8075 038 1XY1 16
*REMARK 1 1XY1 17
*REMARK 1 REFERENCE 1 1XY1 18
*REMARK 1 AUTH J.E.PITTS,S.P.WOOD,I.J.TICKLE,A.M.TREHARNE, 1XY1 19
*REMARK 1 AUTH 2 Y.MASCARENHAS,J.Y.LI,J.HUSAIN,S.COOPER, 1XY1 20
*REMARK 1 AUTH 3 T.L.BLUNDELL,V.J.HRUBY,H.R.WYSSBROD,A.BAKU, 1XY1 21
*REMARK 1 AUTH 4 A.J.FISCHMAN 1XY1 22
*REMARK 1 TITL X-*RAY ANALYSIS OF DEAMINO-OXYTOCIN. CONFORMATIONAL 1XY1 23
*REMARK 1 TITL 2 FLEXIBILITY AND RECEPTOR BINDING 1XY1 24
*REMARK 1 EDIT R.M.BURNETT,H.J.VOGEL 1XY1 25
*REMARK 1 REF BIOLOGICAL ORGANIZATION. 289 1987 1XY1 26
*REMARK 1 REF 2 MACROMOLECULAR INTERACTIONS 1XY1 27
*REMARK 1 REF 3 AT HIGH RESOLUTION 1XY1 28
*REMARK 1 PUBL ACADEMIC PRESS, ORLANDO,FL 1XY1 29
*REMARK 1 REFN US ISBN 0-12-145948-9 850 1XY1 30
*REMARK 1 REFERENCE 2 1XY1 31
*REMARK 1 AUTH A.M.TREHARNE,S.P.WOOD,I.J.TICKLE,J.E.PITTS, 1XY1 32
*REMARK 1 AUTH 2 J.HUSAIN,I.D.GLOVER,S.COOPER,T.L.BLUNDELL 1XY1 33
*REMARK 1 TITL X-*RAY ANALYSIS OF POLYPEPTIDE HORMONES AT (LESS 1XY1 34
*REMARK 1 TITL 2 THAN OR EQUAL) 1 ANGSTROM RESOLUTION. ANISOTROPIC 1XY1 35
*REMARK 1 TITL 3 THERMAL MOTION AND SECONDARY STRUCTURE OF 1XY1 36
*REMARK 1 TITL 4 PANCREATIC POLYPEPTIDE AND DEAMINO-*OXYTOCIN 1XY1 37
*REMARK 1 EDIT D.MORAS,J.DRENTH,B.STRANDBERG,D.SUCK,K.WILSON 1XY1 38
*REMARK 1 REF CRYSTALLOGRAPHY IN MOLECULAR V. 126 153 1988 1XY1A 2
*REMARK 1 REF 2 BIOLOGY 1XY1A 3
*REMARK 1 PUBL PLENUM, NEW YORK, NY 1XY1 40
*REMARK 1 REFN US ISBN 0-306-42497-5 849 1XY1 41
*REMARK 2 1XY1 42
*REMARK 2 RESOLUTION. 1.04 ANGSTROMS. 1XY1 43
*REMARK 3 1XY1 44
*REMARK 3 REFINEMENT. RESTRAINED LEAST SQUARES REFINEMENT USING 1XY1 45
*REMARK 3 SHELX-76 (G.M.SHELDRICK (1987) SHELXTL, AN INTEGRATED 1XY1 46
*REMARK 3 SYSTEM FOR SOLVING, REFINING AND DISPLAYING CRYSTAL 1XY1 47
*REMARK 3 STRUCTURES FROM DIFFRACTION DATA, UNIVERSITY OF 1XY1 48
*REMARK 3 GOETTINGEN). THE R-VALUE IS 0.088 FOR ALL 4681 1XY1 49
*REMARK 3 REFLECTIONS. THE RMS DEVIATIONS FROM IDEALITY OF THE 1XY1 50
*REMARK 3 BOND LENGTHS ARE BETWEEN 0.01 AND 0.07 ANGSTROMS. 1XY1 51
*REMARK 4 1XY1 52
*REMARK 4 THERE ARE TWO OXYTOCIN MOLECULES IN THE ASYMMETRIC UNIT 1XY1 53
*REMARK 4 DESIGNATED HERE AS CHAINS *A* AND *B*. THE CHAINS ARE 1XY1 54
*REMARK 4 RELATED BY A NON-CRYSTALLOGRAPHIC TWO FOLD AXIS. THE 1XY1 55
*REMARK 4 TRANSFORMATION DEFINED IN THE *MTRIX* RECORDS GIVEN BELOW 1XY1 56
*REMARK 4 WILL YIELD COORDINATES FOR CHAIN *B* WHEN APPLIED TO THOSE 1XY1 57
*REMARK 4 FOR CHAIN *A*. 1XY1 58
*REMARK 5 1XY1 59
*REMARK 5 HYDROGEN ATOMS IN THIS ENTRY HAVE BEEN ASSIGNED NAMES 1XY1 60
*REMARK 5 CONSISTENT WITH THE RECOMMENDATIONS OF THE IUPAC-IUB 1XY1 61
*REMARK 5 COMMISSION ON BIOCHEMICAL NOMENCLATURE (SEE,E.G., J.MOL. 1XY1 62
*REMARK 5 BIOL. (1970) VOL.52, PP 1-17). WE HAVE FOLLOWED RULE 4.4 OF 1XY1 63
*REMARK 5 THE RECOMMENDATIONS WITH THE FOLLOWING MODIFICATION- 1XY1 64
*REMARK 5 WHEN MORE THAN ONE HYDROGEN ATOM IS BONDED TO A SINGLE 1XY1 65
*REMARK 5 NON-HYDROGEN ATOM, THE HYDROGEN ATOM NUMBER DESIGNATION IS 1XY1 66
*REMARK 5 GIVEN AS THE FIRST CHARACTER OF THE ATOM NAME RATHER THAN 1XY1 67
*REMARK 5 AS THE LAST CHARACTER (E.G. H*BETA*1 IS DENOTED AS 1HB ). 1XY1 68
*REMARK 6 1XY1 69
*REMARK 6 THE *SG* ATOM OF CYS A 6 FORMS A DISULFIDE BRIDGE TO 1XY1 70
*REMARK 6 *SG* OF MPR A 1 IN BOTH ALTERNATE LOCATIONS OF THE LATTER 1XY1 71
*REMARK 6 ATOM. THE *SG* ATOM OF CYS B 6 FORMS A DISULFIDE BRIDGE TO 1XY1 72
*REMARK 6 *SG* OF MPR B 1 IN BOTH ALTERNATE LOCATIONS OF THE LATTER 1XY1 73
*REMARK 6 ATOM. 1XY1 74
*REMARK 7 1XY1 75
*REMARK 7 TORSION ANGLES OF THE MAIN CHAIN AND THE SIDE GROUPS 1XY1 76
*REMARK 7 1XY1 77
*REMARK 7 RESIDUE PHI PSI OMEGA C1 C2 C3 C4 1XY1 78
*REMARK 7 1XY1 79
*REMARK 7 MPR A 1(A) 120 -171 -109 1XY1 80
*REMARK 7 MPR A 1(B) -178 1XY1 81
*REMARK 7 TYR A 2 -133 167 176 -50 87 1XY1 82
*REMARK 7 ILE A 3 -54 120 179 -68 -79 1XY1 83
*REMARK 7 GLN A 4 58 24 171 -66 -55 -48 1XY1 84
*REMARK 7 ASN A 5 -151 75 -177 168 26 1XY1 85
*REMARK 7 CYS A 6 -145 98 -176 -177 1XY1 86
*REMARK 7 PRO A 7 -78 -8 179 24 -36 31 -15 1XY1 87
*REMARK 7 LEU A 8 -73 -40 -176 -59 174 1XY1 88
*REMARK 7 GLY A 9 170 -177 1XY1 89
*REMARK 7 1XY1 90
*REMARK 7 MPR B 1(A) 101 -172 -178 1XY1 91
*REMARK 7 MPR B 1(B) -111 1XY1 92
*REMARK 7 TYR B 2 -126 164 -177 -55 98 1XY1 93
*REMARK 7 ILE B 3 -65 125 -173 -169 163 1XY1 94
*REMARK 7 GLN B 4 56 29 164 -64 -51 -47 1XY1 95
*REMARK 7 ASN B 5 -158 66 177 -180 -43 1XY1 96
*REMARK 7 CYS B 6 -128 98 -173 -179 1XY1 97
*REMARK 7 PRO B 7 -73 -12 -179 29 -40 35 -18 1XY1 98
*REMARK 7 LEU B 8 -77 -33 -173 -67 175 1XY1 99
*REMARK 7 GLY B 9 -176 168 1XY1 100
*REMARK 7 1XY1 101
*REMARK 7 TORSION ANGLES ABOUT THE DISULFIDE BRIDGE 1XY1 102
*REMARK 7 1XY1 103
*REMARK 7 CA(MPR A 1)-CB(MPR A 1)-SG(A)(MPR A 1)-SG(CYS A 6) -102 1XY1 104
*REMARK 7 CA(MPR A 1)-CB(MPR A 1)-SG(B)(MPR A 1)-SG(CYS A 6) 87 1XY1 105
*REMARK 7 CB(MPR A 1)-SG(A)(MPR A 1)-SG(CYS A 6)-CB(CYS A 6) 77 1XY1 106
*REMARK 7 CB(MPR A 1)-SG(B)(MPR A 1)-SG(CYS A 6)-CB(CYS A 6) -87 1XY1 107
*REMARK 7 CA(CYS A 6)-CB(CYS A 6)-SG(CYS A6)-SG(A)(MPR A 1) 57 1XY1 108
*REMARK 7 CA(CYS A 6)-CB(CYS A 6)-SG(CYS A6)-SG(B)(MPR A 1) 110 1XY1 109
*REMARK 7 1XY1 110
*REMARK 7 CA(MPR B 1)-CB(MPR B 1)-SG(A)(MPR B 1)-SG(CYS B 6) 80 1XY1 111
*REMARK 7 CA(MPR B 1)-CB(MPR B 1)-SG(B)(MPR B 1)-SG(CYS B 6) -93 1XY1 112
*REMARK 7 CB(MPR B 1)-SG(A)(MPR B 1)-SG(CYS B 6)-CB(CYS B 6) -94 1XY1 113
*REMARK 7 CB(MPR B 1)-SG(B)(MPR B 1)-SG(CYS B 6)-CB(CYS B 6) 83 1XY1 114
*REMARK 7 CA(CYS B 6)-CB(CYS B 6)-SG(CYS B 6)-SG(A)(MPR B 1) 113 1XY1 115
*REMARK 7 CA(CYS B 6)-CB(CYS B 6)-SG(CYS B 6)-SG(B)(MPR B 1) 45 1XY1 116
*REMARK 8 1XY1 117
*REMARK 8 INTERMOLECULAR HYDROGEN BONDING BETWEEN MOLECULES RELATED 1XY1 118
*REMARK 8 BY CRYSTALLOGRAPHIC SYMMETRY - 1XY1 119
*REMARK 8 1XY1 120
*REMARK 8 DONOR ACCEPTOR 1XY1 121
*REMARK 8 1XY1 122
*REMARK 8 N ILE A 3 O PRO B 7 1XY1 123
*REMARK 8 ND1 ASN A 5 O LEU B 8 1XY1 124
*REMARK 8 ND2 ASN A 5 O MPR A 1 1XY1 125
*REMARK 8 N CYS A 6 OE GLN B 4 1XY1 126
*REMARK 8 N ILE B 3 O PRO A 7 1XY1 127
*REMARK 8 ND1 ASN B 5 O LEU A 8 1XY1 128
*REMARK 8 ND2 ASN B 5 O MPR B 1 1XY1 129
*REMARK 8 N CYS B 6 OE GLN A 4 1XY1 130
*REMARK 8 N NH2 B 9 O ILE A 3 1XY1B 2
*REMARK 9 1XY1A 4
*REMARK 9 CORRECTION. CORRECT REFERENCE 2. 09-OCT-88. 1XY1A 5
*REMARK 10 1XY1B 3
*REMARK 10 CORRECTION. STANDARDIZE NH2 ATOM NOMENCLATURE. REVISE HET 1XY1B 4
*REMARK 10 RECORDS FOR NH2. 15-OCT-90. 1XY1B 5
*SEQRES 1 A 10 MPR TYR ILE GLN ASN CYS PRO LEU GLY NH2 1XY1 132
*SEQRES 1 B 10 MPR TYR ILE GLN ASN CYS PRO LEU GLY NH2 1XY1 133
*HET MPR A 1 9 BETA-MERCAPTOPROPIONATE 1XY1 143
*HET NH2 A 10 3 TERMINAL AMIDE 1XY1B 6
*HET MPR B 1 9 BETA-MERCAPTOPROPIONATE 1XY1 145
*HET NH2 B 10 3 TERMINAL AMIDE 1XY1B 7
*FORMUL 3 MPR 2(C3 H6 O2 S1) 1XY1 147
*FORMUL 4 NH2 2(H2 N1) 1XY1 148
*FORMUL 5 HOH *13(H2 O1) 1XY1 149
*SSBOND 1 MPR A 1 CYS A 6 SEE REMARK 6 1XY1 154
*SSBOND 2 MPR B 1 CYS B 6 SEE REMARK 6 1XY1 155
*CRYST1 27.270 9.040 23.040 90.00 102.24 90.00 P 21 4 1XY1 156
*ORIGX1 1.000000 0.000000 0.000000 0.00000 1XY1 157
*ORIGX2 0.000000 1.000000 0.000000 0.00000 1XY1 158
*ORIGX3 0.000000 0.000000 1.000000 0.00000 1XY1 159
*SCALE1 0.036670 0.000000 0.007950 0.00000 1XY1 160
*SCALE2 0.000000 0.110619 0.000000 0.00000 1XY1 161
*SCALE3 0.000000 0.000000 0.044410 0.00000 1XY1 162
ADD-H PDBOUT CHAINS=(AB) START_RES=(1A 1B 1)
From PDB file: 'Test_Hetero_group'
C(HETATM 1 CA MPR A 1) 19.39200000 +1 5.71400000 +1 9.14700000 +1
C(HETATM 2 C MPR A 1) 18.13100000 +1 5.09100000 +1 8.58700000 +1
O(HETATM 3 O MPR A 1) 17.48800000 +1 4.19100000 +1 9.06000000 +1
C(HETATM 4 CB MPR A 1) 20.53000000 +1 4.82100000 +1 9.16900000 +1
S(HETATM 5 SG MPR A 1) 22.10300000 +1 5.59300000 +1 8.46000000 +1
H(HETATM 7 1HA MPR A 1) 19.19100000 +1 6.03400000 +1 10.15900000 +1
H(HETATM 8 2HA MPR A 1) 19.64400000 +1 6.57200000 +1 8.54100000 +1
H(HETATM 9 1HB MPR A 1) 21.31300000 +1 5.36400000 +1 9.67700000 +1
H(HETATM 10 2HB MPR A 1) 20.22500000 +1 3.98000000 +1 9.77500000 +1
N(ATOM 12 N TYR A 2) 17.72700000 +1 5.79500000 +1 7.44700000 +1
C(ATOM 13 CA TYR A 2) 16.45500000 +1 5.56900000 +1 6.78100000 +1
C(ATOM 14 C TYR A 2) 16.76900000 +1 5.45000000 +1 5.29700000 +1
O(ATOM 15 O TYR A 2) 17.83700000 +1 5.72300000 +1 4.79000000 +1
C(ATOM 16 CB TYR A 2) 15.49600000 +1 6.75200000 +1 6.97500000 +1
C(ATOM 17 CG TYR A 2) 15.33300000 +1 7.20800000 +1 8.40200000 +1
C(ATOM 18 CD1 TYR A 2) 16.18900000 +1 8.13500000 +1 8.98100000 +1
C(ATOM 19 CD2 TYR A 2) 14.30800000 +1 6.70300000 +1 9.19100000 +1
C(ATOM 20 CE1 TYR A 2) 16.02100000 +1 8.57900000 +1 10.28600000 +1
C(ATOM 21 CE2 TYR A 2) 14.10700000 +1 7.17800000 +1 10.47900000 +1
C(ATOM 22 CZ TYR A 2) 14.95200000 +1 8.12500000 +1 11.06000000 +1
O(ATOM 23 OH TYR A 2) 14.71000000 +1 8.55100000 +1 12.29900000 +1
H(ATOM 24 H TYR A 2) 18.39300000 +1 6.54400000 +1 7.04300000 +1
H(ATOM 25 HA TYR A 2) 15.97900000 +1 4.68800000 +1 7.18600000 +1
H(ATOM 26 1HB TYR A 2) 15.86800000 +1 7.58500000 +1 6.39700000 +1
H(ATOM 27 2HB TYR A 2) 14.52500000 +1 6.46100000 +1 6.60300000 +1
H(ATOM 28 HD1 TYR A 2) 17.01200000 +1 8.52300000 +1 8.39900000 +1
H(ATOM 29 HD2 TYR A 2) 13.66100000 +1 5.93200000 +1 8.79900000 +1
H(ATOM 30 HE1 TYR A 2) 16.72400000 +1 9.28300000 +1 10.70600000 +1
H(ATOM 31 HE2 TYR A 2) 13.27000000 +1 6.80400000 +1 11.05000000 +1
N(ATOM 33 N ILE A 3) 15.69200000 +1 4.94600000 +1 4.55100000 +1
C(ATOM 34 CA ILE A 3) 15.78700000 +1 4.85500000 +1 3.10300000 +1
C(ATOM 35 C ILE A 3) 16.16100000 +1 6.20400000 +1 2.51800000 +1
O(ATOM 36 O ILE A 3) 15.40600000 +1 7.17500000 +1 2.59400000 +1
C(ATOM 37 CB ILE A 3) 14.45500000 +1 4.31500000 +1 2.54100000 +1
C(ATOM 38 CG1 ILE A 3) 14.24500000 +1 2.87600000 +1 2.93200000 +1
C(ATOM 39 CG2 ILE A 3) 14.34600000 +1 4.55100000 +1 0.99900000 +1
C(ATOM 40 CD1 ILE A 3) 15.04200000 +1 1.94500000 +1 2.05400000 +1
H(ATOM 41 H ILE A 3) 14.79100000 +1 4.62600000 +1 5.05400000 +1
H(ATOM 42 HA ILE A 3) 16.56800000 +1 4.16500000 +1 2.82000000 +1
H(ATOM 43 1HB ILE A 3) 13.64800000 +1 4.87700000 +1 2.98800000 +1
H(ATOM 44 1HG1 ILE A 3) 14.55500000 +1 2.74300000 +1 3.95800000 +1
H(ATOM 45 2HG1 ILE A 3) 13.19600000 +1 2.63600000 +1 2.83800000 +1
H(ATOM 46 1HG2 ILE A 3) 14.50500000 +1 5.59700000 +1 0.78200000 +1
H(ATOM 47 2HG2 ILE A 3) 15.09300000 +1 3.96100000 +1 0.49000000 +1
H(ATOM 48 3HG2 ILE A 3) 13.36300000 +1 4.25900000 +1 0.65800000 +1
H(ATOM 49 1HD1 ILE A 3) 16.09300000 +1 2.17400000 +1 2.14600000 +1
H(ATOM 50 2HD1 ILE A 3) 14.86800000 +1 0.92400000 +1 2.36200000 +1
H(ATOM 51 3HD1 ILE A 3) 14.73500000 +1 2.06800000 +1 1.02600000 +1
N(ATOM 52 N GLN A 4) 17.34600000 +1 6.20600000 +1 1.79900000 +1
C(ATOM 53 CA GLN A 4) 17.86300000 +1 7.43700000 +1 1.12400000 +1
C(ATOM 54 C GLN A 4) 18.08600000 +1 8.62000000 +1 2.04200000 +1
O(ATOM 55 O GLN A 4) 18.18000000 +1 9.78000000 +1 1.69400000 +1
C(ATOM 56 CB GLN A 4) 17.02800000 +1 7.80800000 +1 -0.09200000 +1
C(ATOM 57 CG GLN A 4) 17.11900000 +1 6.78100000 +1 -1.19600000 +1
C(ATOM 58 CD GLN A 4) 18.50400000 +1 6.47000000 +1 -1.63400000 +1
O(ATOM 59 OE1 GLN A 4) 19.33600000 +1 7.45200000 +1 -1.89200000 +1
N(ATOM 60 NE2 GLN A 4) 18.94500000 +1 5.22600000 +1 -1.64800000 +1
H(ATOM 61 H GLN A 4) 17.91400000 +1 5.29000000 +1 1.72300000 +1
H(ATOM 62 HA GLN A 4) 18.85100000 +1 7.16800000 +1 0.78200000 +1
H(ATOM 63 1HB GLN A 4) 15.99600000 +1 7.89800000 +1 0.21200000 +1
H(ATOM 64 2HB GLN A 4) 17.37600000 +1 8.75700000 +1 -0.47300000 +1
H(ATOM 65 1HG GLN A 4) 16.66300000 +1 5.86700000 +1 -0.84500000 +1
H(ATOM 66 2HG GLN A 4) 16.57100000 +1 7.15300000 +1 -2.04900000 +1
H(ATOM 67 1HE2 GLN A 4) 18.33600000 +1 4.38700000 +1 -1.54400000 +1
H(ATOM 68 2HE2 GLN A 4) 19.92200000 +1 4.94400000 +1 -1.85000000 +1
N(ATOM 69 N ASN A 5) 18.29700000 +1 8.28300000 +1 3.39200000 +1
C(ATOM 70 CA ASN A 5) 18.72600000 +1 9.27000000 +1 4.36400000 +1
C(ATOM 71 C ASN A 5) 19.53500000 +1 8.60500000 +1 5.44000000 +1
O(ATOM 72 O ASN A 5) 19.11700000 +1 8.25900000 +1 6.52300000 +1
C(ATOM 73 CB ASN A 5) 17.50400000 +1 9.94100000 +1 4.95100000 +1
C(ATOM 74 CG ASN A 5) 17.76900000 +1 10.81400000 +1 6.18500000 +1
O(ATOM 75 OD1 ASN A 5) 18.96300000 +1 11.32600000 +1 6.32200000 +1
N(ATOM 76 ND2 ASN A 5) 16.84200000 +1 11.03000000 +1 7.11200000 +1
H(ATOM 77 H ASN A 5) 18.13600000 +1 7.26400000 +1 3.71200000 +1
H(ATOM 78 HA ASN A 5) 19.34600000 +1 10.01600000 +1 3.88700000 +1
H(ATOM 79 1HB ASN A 5) 17.06600000 +1 10.56700000 +1 4.18700000 +1
H(ATOM 80 2HB ASN A 5) 16.80100000 +1 9.17100000 +1 5.23100000 +1
H(ATOM 81 1HD2 ASN A 5) 17.16200000 +1 11.71600000 +1 7.82300000 +1
H(ATOM 82 2HD2 ASN A 5) 15.81000000 +1 10.85500000 +1 7.23700000 +1
N(ATOM 83 N CYS A 6) 20.78300000 +1 8.28600000 +1 4.97400000 +1
C(ATOM 84 CA CYS A 6) 21.69900000 +1 7.57100000 +1 5.84800000 +1
C(ATOM 85 C CYS A 6) 23.06100000 +1 8.12100000 +1 5.49900000 +1
O(ATOM 86 O CYS A 6) 23.78100000 +1 7.72000000 +1 4.63000000 +1
C(ATOM 87 CB CYS A 6) 21.67000000 +1 6.08200000 +1 5.54500000 +1
S(ATOM 88 SG CYS A 6) 22.77900000 +1 5.14900000 +1 6.68200000 +1
H(ATOM 89 H CYS A 6) 21.08100000 +1 8.56100000 +1 3.97300000 +1
H(ATOM 90 HA CYS A 6) 21.44300000 +1 7.69600000 +1 6.89000000 +1
H(ATOM 91 1HB CYS A 6) 20.66000000 +1 5.71900000 +1 5.66100000 +1
H(ATOM 92 2HB CYS A 6) 21.99500000 +1 5.92400000 +1 4.52700000 +1
N(ATOM 94 N PRO A 7) 23.53700000 +1 9.12900000 +1 6.37200000 +1
C(ATOM 95 CA PRO A 7) 24.82500000 +1 9.78100000 +1 6.05200000 +1
C(ATOM 96 C PRO A 7) 26.00600000 +1 8.92200000 +1 6.42600000 +1
O(ATOM 97 O PRO A 7) 27.14000000 +1 9.22400000 +1 6.11600000 +1
C(ATOM 98 CB PRO A 7) 24.78600000 +1 11.05500000 +1 6.84600000 +1
C(ATOM 99 CG PRO A 7) 23.82000000 +1 10.72400000 +1 7.92900000 +1
C(ATOM 100 CD PRO A 7) 22.73300000 +1 9.83200000 +1 7.39800000 +1
H(ATOM 101 HA PRO A 7) 24.94600000 +1 9.95500000 +1 4.99300000 +1
H(ATOM 102 1HB PRO A 7) 25.75900000 +1 11.29500000 +1 7.24900000 +1
H(ATOM 103 2HB PRO A 7) 24.43200000 +1 11.88000000 +1 6.24500000 +1
H(ATOM 104 1HG PRO A 7) 24.34000000 +1 10.21600000 +1 8.72800000 +1
H(ATOM 105 2HG PRO A 7) 23.38100000 +1 11.63500000 +1 8.30800000 +1
H(ATOM 106 1HD PRO A 7) 22.34900000 +1 9.15900000 +1 8.15100000 +1
H(ATOM 107 2HD PRO A 7) 21.91600000 +1 10.39200000 +1 6.96700000 +1
N(ATOM 108 N LEU A 8) 25.75900000 +1 7.74500000 +1 7.15300000 +1
C(ATOM 109 CA LEU A 8) 26.83200000 +1 6.87500000 +1 7.52600000 +1
C(ATOM 110 C LEU A 8) 27.41000000 +1 6.09600000 +1 6.38300000 +1
O(ATOM 111 O LEU A 8) 28.59500000 +1 5.80200000 +1 6.30300000 +1
C(ATOM 112 CB LEU A 8) 26.37700000 +1 5.93400000 +1 8.61000000 +1
C(ATOM 113 CG LEU A 8) 25.88900000 +1 6.62200000 +1 9.88700000 +1
C(ATOM 114 CD1 LEU A 8) 25.31500000 +1 5.58200000 +1 10.83800000 +1
C(ATOM 115 CD2 LEU A 8) 26.99900000 +1 7.40600000 +1 10.55200000 +1
H(ATOM 116 H LEU A 8) 24.74700000 +1 7.49500000 +1 7.43400000 +1
H(ATOM 117 HA LEU A 8) 27.62500000 +1 7.51300000 +1 7.88600000 +1
H(ATOM 118 1HB LEU A 8) 25.56700000 +1 5.33600000 +1 8.21900000 +1
H(ATOM 119 2HB LEU A 8) 27.20600000 +1 5.29300000 +1 8.86900000 +1
H(ATOM 120 HG LEU A 8) 25.11400000 +1 7.32700000 +1 9.62400000 +1
H(ATOM 121 1HD1 LEU A 8) 26.07900000 +1 4.86200000 +1 11.08700000 +1
H(ATOM 122 2HD1 LEU A 8) 24.97100000 +1 6.06900000 +1 11.73800000 +1
H(ATOM 123 3HD1 LEU A 8) 24.48600000 +1 5.07800000 +1 10.36200000 +1
H(ATOM 124 1HD2 LEU A 8) 27.71800000 +1 7.64400000 +1 9.83800000 +1
H(ATOM 125 2HD2 LEU A 8) 27.14300000 +1 7.59300000 +1 11.56800000 +1
H(ATOM 126 3HD2 LEU A 8) 27.82500000 +1 6.88000000 +1 10.93300000 +1
N(ATOM 127 N GLY A 9) 26.50400000 +1 5.58900000 +1 5.45800000 +1
C(ATOM 128 CA GLY A 9) 27.02500000 +1 4.76000000 +1 4.39200000 +1
C(ATOM 129 C GLY A 9) 25.79400000 +1 4.18800000 +1 3.73700000 +1
O(ATOM 130 O GLY A 9) 24.61600000 +1 4.36000000 +1 4.02500000 +1
H(ATOM 131 H GLY A 9) 25.44900000 +1 5.80600000 +1 5.53300000 +1
H(ATOM 132 1HA GLY A 9) 27.59300000 +1 5.35100000 +1 3.69000000 +1
H(ATOM 133 2HA GLY A 9) 27.64900000 +1 3.97300000 +1 4.78900000 +1
N(HETATM 134 N NH2 A 10) 26.12800000 +1 3.29900000 +1 2.68600000 +1
H(HETATM 135 1H NH2 A 10) 25.32800000 +1 2.98300000 +1 2.09800000 +1
H(HETATM 136 2H NH2 A 10) 27.02400000 +1 2.95200000 +1 2.28500000 +1
C(HETATM 138 CA MPR B 1) 16.52000000 +1 6.08700000 +1 13.49200000 +1
C(HETATM 139 C MPR B 1) 17.78900000 +1 5.49300000 +1 14.05100000 +1
O(HETATM 140 O MPR B 1) 18.32300000 +1 4.48800000 +1 13.69500000 +1
C(HETATM 141 CB MPR B 1) 15.44900000 +1 5.04500000 +1 13.08000000 +1
S(HETATM 142 SG MPR B 1) 14.99700000 +1 3.94200000 +1 14.55000000 +1
H(HETATM 144 1HA MPR B 1) 16.09000000 +1 6.73300000 +1 14.24400000 +1
H(HETATM 145 2HA MPR B 1) 16.77600000 +1 6.67000000 +1 12.62000000 +1
H(HETATM 146 1HB MPR B 1) 15.29500000 +1 5.03500000 +1 12.01100000 +1
H(HETATM 147 2HB MPR B 1) 15.71000000 +1 4.05300000 +1 13.41600000 +1
N(ATOM 149 N TYR B 2) 18.20800000 +1 6.24700000 +1 15.16700000 +1
C(ATOM 150 CA TYR B 2) 19.52300000 +1 5.98500000 +1 15.80700000 +1
C(ATOM 151 C TYR B 2) 19.24000000 +1 5.76100000 +1 17.27900000 +1
O(ATOM 152 O TYR B 2) 18.17000000 +1 6.06900000 +1 17.81800000 +1
C(ATOM 153 CB TYR B 2) 20.43400000 +1 7.17600000 +1 15.58600000 +1
C(ATOM 154 CG TYR B 2) 20.59400000 +1 7.52800000 +1 14.13800000 +1
C(ATOM 155 CD1 TYR B 2) 19.86400000 +1 8.54200000 +1 13.54000000 +1
C(ATOM 156 CD2 TYR B 2) 21.53700000 +1 6.84000000 +1 13.40500000 +1
C(ATOM 157 CE1 TYR B 2) 19.96400000 +1 8.84400000 +1 12.17900000 +1
C(ATOM 158 CE2 TYR B 2) 21.71400000 +1 7.18700000 +1 12.07100000 +1
C(ATOM 159 CZ TYR B 2) 20.96100000 +1 8.18100000 +1 11.45900000 +1
O(ATOM 160 OH TYR B 2) 21.12800000 +1 8.49800000 +1 10.13500000 +1
H(ATOM 161 H TYR B 2) 17.84500000 +1 7.08900000 +1 15.73800000 +1
H(ATOM 162 HA TYR B 2) 20.02100000 +1 5.12200000 +1 15.39000000 +1
H(ATOM 163 1HB TYR B 2) 20.01800000 +1 8.02800000 +1 16.10300000 +1
H(ATOM 164 2HB TYR B 2) 21.40700000 +1 6.94600000 +1 15.99400000 +1
H(ATOM 165 HD1 TYR B 2) 19.18900000 +1 9.12300000 +1 14.15100000 +1
H(ATOM 166 HD2 TYR B 2) 22.12300000 +1 6.05200000 +1 13.85600000 +1
H(ATOM 167 HE1 TYR B 2) 19.30200000 +1 9.55500000 +1 11.70700000 +1
H(ATOM 168 HE2 TYR B 2) 22.46200000 +1 6.66700000 +1 11.49100000 +1
N(ATOM 170 N ILE B 3) 20.25900000 +1 5.18000000 +1 18.00100000 +1
C(ATOM 171 CA ILE B 3) 20.05100000 +1 4.87500000 +1 19.40500000 +1
C(ATOM 172 C ILE B 3) 19.87100000 +1 6.15100000 +1 20.20200000 +1
O(ATOM 173 O ILE B 3) 20.67700000 +1 7.08200000 +1 20.21500000 +1
C(ATOM 174 CB ILE B 3) 21.14100000 +1 3.89200000 +1 19.84400000 +1
C(ATOM 175 CG1 ILE B 3) 20.74800000 +1 3.38500000 +1 21.23900000 +1
C(ATOM 176 CG2 ILE B 3) 22.49200000 +1 4.55000000 +1 19.86200000 +1
C(ATOM 177 CD1 ILE B 3) 21.51900000 +1 2.09800000 +1 21.58900000 +1
H(ATOM 178 H ILE B 3) 21.20200000 +1 4.95400000 +1 17.52700000 +1
H(ATOM 179 HA ILE B 3) 19.12400000 +1 4.35700000 +1 19.59900000 +1
H(ATOM 180 1HB ILE B 3) 21.21500000 +1 3.06900000 +1 19.14700000 +1
H(ATOM 181 1HG1 ILE B 3) 20.97800000 +1 4.14600000 +1 21.97000000 +1
H(ATOM 182 2HG1 ILE B 3) 19.68800000 +1 3.17800000 +1 21.25600000 +1
H(ATOM 183 1HG2 ILE B 3) 22.73100000 +1 4.90900000 +1 18.87200000 +1
H(ATOM 184 2HG2 ILE B 3) 22.47800000 +1 5.38000000 +1 20.55300000 +1
H(ATOM 185 3HG2 ILE B 3) 23.23600000 +1 3.83300000 +1 20.17500000 +1
H(ATOM 186 1HD1 ILE B 3) 22.58000000 +1 2.29900000 +1 21.57700000 +1
H(ATOM 187 2HD1 ILE B 3) 21.22800000 +1 1.76000000 +1 22.57200000 +1
H(ATOM 188 3HD1 ILE B 3) 21.28900000 +1 1.33200000 +1 20.86300000 +1
N(ATOM 189 N GLN B 4) 18.67600000 +1 6.18900000 +1 20.96100000 +1
C(ATOM 190 CA GLN B 4) 18.19900000 +1 7.36800000 +1 21.71700000 +1
C(ATOM 191 C GLN B 4) 18.04400000 +1 8.60100000 +1 20.84100000 +1
O(ATOM 192 O GLN B 4) 18.01100000 +1 9.72900000 +1 21.28700000 +1
C(ATOM 193 CB GLN B 4) 19.02000000 +1 7.60000000 +1 22.97700000 +1
C(ATOM 194 CG GLN B 4) 18.88800000 +1 6.45200000 +1 23.96900000 +1
C(ATOM 195 CD GLN B 4) 17.44500000 +1 6.10700000 +1 24.25600000 +1
O(ATOM 196 OE1 GLN B 4) 16.64500000 +1 7.12100000 +1 24.51600000 +1
N(ATOM 197 NE2 GLN B 4) 17.09900000 +1 4.82600000 +1 24.25800000 +1
H(ATOM 198 H GLN B 4) 18.07100000 +1 5.29500000 +1 20.99100000 +1
H(ATOM 199 HA GLN B 4) 17.19800000 +1 7.14800000 +1 22.05800000 +1
H(ATOM 200 1HB GLN B 4) 20.05900000 +1 7.70300000 +1 22.70100000 +1
H(ATOM 201 2HB GLN B 4) 18.68100000 +1 8.50900000 +1 23.45000000 +1
H(ATOM 202 1HG GLN B 4) 19.37900000 +1 5.58200000 +1 23.56000000 +1
H(ATOM 203 2HG GLN B 4) 19.36800000 +1 6.73600000 +1 24.89400000 +1
H(ATOM 204 1HE2 GLN B 4) 16.12200000 +1 4.47700000 +1 24.32400000 +1
H(ATOM 205 2HE2 GLN B 4) 17.75800000 +1 4.04800000 +1 24.04100000 +1
N(ATOM 206 N ASN B 5) 17.74500000 +1 8.33700000 +1 19.47900000 +1
C(ATOM 207 CA ASN B 5) 17.25100000 +1 9.38400000 +1 18.63200000 +1
C(ATOM 208 C ASN B 5) 16.53300000 +1 8.69500000 +1 17.48400000 +1
O(ATOM 209 O ASN B 5) 16.86300000 +1 8.79300000 +1 16.28700000 +1
C(ATOM 210 CB ASN B 5) 18.41800000 +1 10.24900000 +1 18.11000000 +1
C(ATOM 211 CG ASN B 5) 17.84700000 +1 11.36600000 +1 17.22000000 +1
O(ATOM 212 OD1 ASN B 5) 16.75800000 +1 12.01100000 +1 17.62800000 +1
N(ATOM 213 ND2 ASN B 5) 18.51300000 +1 11.70700000 +1 16.12100000 +1
H(ATOM 214 H ASN B 5) 17.89000000 +1 7.34500000 +1 19.07900000 +1
H(ATOM 215 HA ASN B 5) 16.58500000 +1 10.04400000 +1 19.16700000 +1
H(ATOM 216 1HB ASN B 5) 18.94800000 +1 10.68500000 +1 18.94400000 +1
H(ATOM 217 2HB ASN B 5) 19.09500000 +1 9.63600000 +1 17.53400000 +1
H(ATOM 218 1HD2 ASN B 5) 19.36500000 +1 11.13700000 +1 15.90200000 +1
H(ATOM 219 2HD2 ASN B 5) 18.32900000 +1 12.31600000 +1 15.28800000 +1
N(ATOM 220 N CYS B 6) 15.39600000 +1 7.98500000 +1 17.87300000 +1
C(ATOM 221 CA CYS B 6) 14.57300000 +1 7.31500000 +1 16.86500000 +1
C(ATOM 222 C CYS B 6) 13.18100000 +1 7.78600000 +1 17.10900000 +1
O(ATOM 223 O CYS B 6) 12.43200000 +1 7.32200000 +1 17.96100000 +1
C(ATOM 224 CB CYS B 6) 14.65100000 +1 5.79100000 +1 17.04700000 +1
S(ATOM 225 SG CYS B 6) 13.64500000 +1 4.95600000 +1 15.76900000 +1
H(ATOM 226 H CYS B 6) 15.12300000 +1 7.93100000 +1 18.91600000 +1
H(ATOM 227 HA CYS B 6) 14.90500000 +1 7.54100000 +1 15.86200000 +1
H(ATOM 228 1HB CYS B 6) 15.68000000 +1 5.47300000 +1 16.95700000 +1
H(ATOM 229 2HB CYS B 6) 14.27700000 +1 5.52800000 +1 18.02500000 +1
N(ATOM 231 N PRO B 7) 12.70600000 +1 8.84100000 +1 16.31400000 +1
C(ATOM 232 CA PRO B 7) 11.40100000 +1 9.43400000 +1 16.62400000 +1
C(ATOM 233 C PRO B 7) 10.25400000 +1 8.56100000 +1 16.26400000 +1
O(ATOM 234 O PRO B 7) 9.10300000 +1 8.86100000 +1 16.58700000 +1
C(ATOM 235 CB PRO B 7) 11.43800000 +1 10.74500000 +1 15.82300000 +1
C(ATOM 236 CG PRO B 7) 12.35400000 +1 10.41000000 +1 14.64900000 +1
C(ATOM 237 CD PRO B 7) 13.44600000 +1 9.58300000 +1 15.29600000 +1
H(ATOM 238 HA PRO B 7) 11.24800000 +1 9.58400000 +1 17.68200000 +1
H(ATOM 239 1HB PRO B 7) 10.45000000 +1 11.01600000 +1 15.47800000 +1
H(ATOM 240 2HB PRO B 7) 11.84600000 +1 11.55000000 +1 16.41500000 +1
H(ATOM 241 1HG PRO B 7) 11.82900000 +1 9.83900000 +1 13.89700000 +1
H(ATOM 242 2HG PRO B 7) 12.75800000 +1 11.30700000 +1 14.20300000 +1
H(ATOM 243 1HD PRO B 7) 13.90800000 +1 8.91600000 +1 14.58300000 +1
H(ATOM 244 2HD PRO B 7) 14.20300000 +1 10.21200000 +1 15.74200000 +1
N(ATOM 245 N LEU B 8) 10.52200000 +1 7.44800000 +1 15.47200000 +1
C(ATOM 246 CA LEU B 8) 9.41900000 +1 6.56100000 +1 15.05800000 +1
C(ATOM 247 C LEU B 8) 8.94000000 +1 5.62500000 +1 16.12900000 +1
O(ATOM 248 O LEU B 8) 7.82900000 +1 5.19300000 +1 16.13800000 +1
C(ATOM 249 CB LEU B 8) 9.90000000 +1 5.78200000 +1 13.83700000 +1
C(ATOM 250 CG LEU B 8) 10.13200000 +1 6.64300000 +1 12.60200000 +1
C(ATOM 251 CD1 LEU B 8) 10.72500000 +1 5.74800000 +1 11.52400000 +1
C(ATOM 252 CD2 LEU B 8) 8.86100000 +1 7.33300000 +1 12.09900000 +1
H(ATOM 253 H LEU B 8) 11.53400000 +1 7.23500000 +1 15.16100000 +1
H(ATOM 254 HA LEU B 8) 8.56000000 +1 7.17600000 +1 14.83500000 +1
H(ATOM 255 1HB LEU B 8) 10.82900000 +1 5.29400000 +1 14.09000000 +1
H(ATOM 256 2HB LEU B 8) 9.15600000 +1 5.03700000 +1 13.59600000 +1
H(ATOM 257 HG LEU B 8) 10.80800000 +1 7.44500000 +1 12.86000000 +1
H(ATOM 258 1HD1 LEU B 8) 10.03500000 +1 4.94800000 +1 11.30200000 +1
H(ATOM 259 2HD1 LEU B 8) 10.90300000 +1 6.32900000 +1 10.63200000 +1
H(ATOM 260 3HD1 LEU B 8) 11.65800000 +1 5.33300000 +1 11.87500000 +1
H(ATOM 261 1HD2 LEU B 8) 8.46000000 +1 7.96200000 +1 12.88000000 +1
H(ATOM 262 2HD2 LEU B 8) 9.09800000 +1 7.93800000 +1 11.23600000 +1
H(ATOM 263 3HD2 LEU B 8) 8.13000000 +1 6.58700000 +1 11.82600000 +1
N(ATOM 264 N GLY B 9) 9.84800000 +1 5.14200000 +1 17.05200000 +1
C(ATOM 265 CA GLY B 9) 9.40500000 +1 4.12900000 +1 17.97700000 +1
C(ATOM 266 C GLY B 9) 10.53900000 +1 3.84800000 +1 18.92900000 +1
O(ATOM 267 O GLY B 9) 11.71500000 +1 4.06300000 +1 18.69500000 +1
H(ATOM 268 H GLY B 9) 10.86200000 +1 5.51400000 +1 17.08000000 +1
H(ATOM 269 1HA GLY B 9) 8.54400000 +1 4.48200000 +1 18.52500000 +1
H(ATOM 270 2HA GLY B 9) 9.14500000 +1 3.22900000 +1 17.44000000 +1
N(HETATM 271 N NH2 B 10) 10.10300000 +1 3.09200000 +1 20.00700000 +1
H(HETATM 272 1H NH2 B 10) 9.10500000 +1 2.95100000 +1 20.22500000 +1
H(HETATM 273 2H NH2 B 10) 10.69200000 +1 2.24600000 +1 20.30500000 +1
O(HETATM 275 O HOH C 1) 16.74400000 +1 4.05800000 +1 20.32600000 +1
O(HETATM 276 O HOH C 2) 14.03500000 +1 2.40800000 +1 18.23100000 +1
O(HETATM 277 O HOH C 3) 12.38400000 +1 2.60500000 +1 21.89800000 +1
O(HETATM 278 O HOH C 4) 17.93800000 +1 2.87400000 +1 11.49300000 +1
O(HETATM 279 O HOH C 5) 16.53000000 +1 1.11800000 +1 13.39200000 +1
O(HETATM 280 O HOH C 6) 14.10800000 +1 1.04700000 +1 20.52800000 +1
O(HETATM 281 O HOH C 7) 15.74000000 +1 2.25100000 +1 22.34100000 +1
O(HETATM 282 O HOH C 8) 23.66600000 +1 2.27500000 +1 1.19100000 +1
O(HETATM 283 O HOH C 9) 21.49100000 +1 0.59600000 +1 2.28500000 +1
O(HETATM 284 O HOH C 10) 19.52800000 +1 1.36100000 +1 9.15300000 +1
O(HETATM 285 O HOH C 11) 19.02300000 +1 3.84700000 +1 1.88700000 +1
O(HETATM 286 O HOH C 12) 19.96900000 +1 3.53500000 +1 4.39400000 +1
O(HETATM 287 O HOH C 13) 22.47500000 +1 2.48500000 +1 4.18000000 +1
RESIDUE SEQUENCE IN PROTEIN Chain: A
1 2 3 4 5 6 7 8 9 10
0 MPR TYR ILE GLN ASN CYS PRO LEU GLY NH2
RESIDUE SEQUENCE IN PROTEIN FRAGMENT: 2 Chain: B
1 2 3 4 5 6 7 8 9 10
0 MPR TYR ILE GLN ASN CYS PRO LEU GLY NH2
RESIDUE SEQUENCE IN PROTEIN Chain: A
0 XYIQNCPLGG
RESIDUE SEQUENCE IN PROTEIN FRAGMENT: 2 Chain: B
0 XYIQNCPLGG
ADD-H: SYSTEM HAS BEEN HYDROGENATED
******************************************************************************
* *
* Error and normal termination messages reported in this calculation *
* *
* ADD-H: SYSTEM HAS BEEN HYDROGENATED *
* JOB ENDED NORMALLY *
* *
******************************************************************************
TOTAL JOB TIME: 0.07 SECONDS
== MOPAC DONE ==
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